N-[(2-methoxyphenyl)methyl]cyclopentanamine

• ChemBase ID: 13418
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1ccc(c(c1)CNC1CCCC1)OC
• Canonical SMILES: COc1ccccc1CNC1CCCC1
• InChI: InChI=1S/C13H19NO/c1-15-13-9-5-2-6-11(13)10-14-12-7-3-4-8-12/h2,5-6,9,12,14H,3-4,7-8,10H2,1H3
• InChIKey: OHGORSHWNTYOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]cyclopentanamine
• Synonyms: N-(2-methoxybenzyl)cyclopentanamine; Cyclopentyl-(2-methoxy-benzyl)-amine

Database IDs

• CAS Number: 353777-76-1
• MDL Number: MFCD00980833
• PubChem SID: 160976725
• PubChem CID: 792694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4323035
• LogD (pH = 7.4): 0.7210686
• Log P: 2.7286253
• Molar Refractivity: 62.1824 cm^3
• Polarizability: 24.712738 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false